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ID: ALA3981732
Max Phase: Preclinical
Molecular Formula: C12H11N2O+
Molecular Weight: 199.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc[n+](-c2ccccc2)c1
Standard InChI: InChI=1S/C12H10N2O/c13-12(15)10-5-4-8-14(9-10)11-6-2-1-3-7-11/h1-9H,(H-,13,15)/p+1
Standard InChI Key: HRXJGQHKZSDOAC-UHFFFAOYSA-O
Associated Targets(non-human)
Biliverdin-producing heme oxygenase 120 Activities
Heme oxygenase 252 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 199.23 | Molecular Weight (Monoisotopic): 199.0866 | AlogP: 1.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.97 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: -1.30 | CX LogD: -1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: -0.48 |
References
| 1. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(1):